[(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

C20H24F2N3O2+ — CID 91895737

About [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium

[(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (PubChem CID 91895737) has the molecular formula C20H24F2N3O2+ and a molecular weight of 376.43 g/mol. Its IUPAC name is [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

Molecular Properties

• Compound Name: [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
• PubChem CID: 91895737
• Molecular Formula: C20H24F2N3O2+
• Molecular Weight: 376.43 g/mol
• Exact Mass: 376.18
• IUPAC Name: [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium
• SMILES: C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
• InChI: InChI=1S/C20H23F2N3O2/c1-12(18(23)20(27)25-8-7-16(21)11-25)13-3-5-14(6-4-13)15-9-17(22)19(26)24(2)10-15/h3-6,9-10,12,16,18H,7-8,11,23H2,1-2H3/p+1/t12-,16-,18-/m0/s1
• InChIKey: QRBOKLSWFCGDFM-IWEFOYFVSA-O
• XLogP: 1.48
• TPSA: 69.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.43
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?

The IUPAC name of [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium (CID 91895737) is [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium.

What is the SMILES notation for [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?

The canonical SMILES for [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.

What is the InChIKey of [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?

The InChIKey is QRBOKLSWFCGDFM-IWEFOYFVSA-O. The full InChI is InChI=1S/C20H23F2N3O2/c1-12(18(23)20(27)25-8-7-16(21)11-25)13-3-5-14(6-4-13)15-9-17(22)19(26)24(2)10-15/h3-6,9-10,12,16,18H,7-8,11,23H2,1-2H3/p+1/t12-,16-,18-/m0/s1.

What are the key properties of [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium?

[(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium has a molecular weight of 376.43 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[4-(5-fluoro-1-methyl-6-oxo-3-pyridinyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-yl]azanium is sourced from PubChem (CID 91895737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).